3-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)triazolo[1,5-a]quinazoline

C21H21BrN6O2S — CID 16807386

IUPAC3-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)triazolo[1,5-a]quinazoline
SMILESCCN1CCN(c2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccccc23)CC1
InChIInChI=1S/C21H21BrN6O2S/c1-2-26-11-13-27(14-12-26)19-17-5-3-4-6-18(17)28-20(23-19)21(24-25-28)31(29,30)16-9-7-15(22)8-10-16/h3-10H,2,11-14H2,1H3
InChIKeyRUPDSPXJIRUOSS-UHFFFAOYSA-N
MW501.41 g/mol
LogP3.01
Rot. Bonds4

About 3-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)triazolo[1,5-a]quinazoline

3-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)triazolo[1,5-a]quinazoline (PubChem CID 16807386) has the molecular formula C21H21BrN6O2S and a molecular weight of 501.41 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)triazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)triazolo[1,5-a]quinazoline
PubChem CID16807386
Molecular FormulaC21H21BrN6O2S
Molecular Weight501.41 g/mol
Exact Mass500.06
IUPAC Name3-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)triazolo[1,5-a]quinazoline
SMILESCCN1CCN(c2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccccc23)CC1
InChIInChI=1S/C21H21BrN6O2S/c1-2-26-11-13-27(14-12-26)19-17-5-3-4-6-18(17)28-20(23-19)21(24-25-28)31(29,30)16-9-7-15(22)8-10-16/h3-10H,2,11-14H2,1H3
InChIKeyRUPDSPXJIRUOSS-UHFFFAOYSA-N
XLogP3.01
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)triazolo[1,5-a]quinazoline?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)triazolo[1,5-a]quinazoline (CID 16807386) is 3-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)triazolo[1,5-a]quinazoline.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)triazolo[1,5-a]quinazoline?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)triazolo[1,5-a]quinazoline is CCN1CCN(c2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccccc23)CC1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)triazolo[1,5-a]quinazoline?
The InChIKey is RUPDSPXJIRUOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O2S/c1-2-26-11-13-27(14-12-26)19-17-5-3-4-6-18(17)28-20(23-19)21(24-25-28)31(29,30)16-9-7-15(22)8-10-16/h3-10H,2,11-14H2,1H3.
What are the key properties of 3-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)triazolo[1,5-a]quinazoline?
3-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)triazolo[1,5-a]quinazoline has a molecular weight of 501.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-5-(4-ethylpiperazin-1-yl)triazolo[1,5-a]quinazoline is sourced from PubChem (CID 16807386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).